Structural phase transition, mechanical and optoelectronic properties of the tetragonal NaZnP: Ab-initio study

Thermodynamic, elastic and electronic properties of AlSc2Si2

“…Among these elastic constants, C 11 has the largest value, suggesting that the bonding strength along x-direction is stronger than any other directions [23]. Further, for tetragonal structures, the necessary criteria for mechanical stability are given in equations [25]: C 11 40; C 33 4 0; C 44 4 0; C 66 4 0; C 11 À C 12 4 0;…”

First principles study of electronic and optical properties of the ternary SnSb4S7 using modified Becke-Johnson potential

“…3 shows a major peak in 2 ε ω ( ) spectra which arises at 3.61 eV, 3.03 eV and 3.72 eV along the x, y, and z directions, respectively. This is attributed to the direct optical transitions between the valence-band maximum and the conduction-band minimum [34].…”

Soft Chemistry, Coloring and Polytypism in Filled Tetrahedral Semiconductors: Toward Enhanced Thermoelectric and Battery Materials

“…Despite Na having a lower charge density, it is especially relevant for large scale energy storage where cost is more important . While experimental studies on Na‐based filled‐tetrahedral semiconductors are somewhat sparse, they have been thoroughly investigated computationally due to their interesting structural chemistry …”

“…Perhaps the most notable difference between these phases is their change in bandgap. Transitioning from tetragonal to cubic phase results in a change from semiconducting to metallic behavior …”